Magnesium in PDB 8pru: Engineered Form of T Thermophiles Ahir

All present enzymatic activity of Engineered Form of T Thermophiles Ahir:
1.1.1.86;

The structure of Engineered Form of T Thermophiles Ahir, PDB code: 8pru was solved by M.Roberts, A.Powell, C.Lewis, J.Sinclair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.06 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	136.03, 142.72, 126.13, 90, 90, 90
R / Rfree (%)	25.9 / 28.8

The binding sites of Magnesium atom in the Engineered Form of T Thermophiles Ahir (pdb code 8pru). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Engineered Form of T Thermophiles Ahir, PDB code: 8pru:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Engineered Form of T Thermophiles Ahir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Engineered Form of T Thermophiles Ahir within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:42.8 occ:1.00 HB2 A:PHE198 2.9 34.0 1.0 HD1 A:HIS168 2.9 43.4 0.0 HB A:THR197 3.2 31.4 1.0 H A:PHE198 3.2 27.4 1.0 H A:LYS199 3.3 37.1 1.0 ND1 A:HIS168 3.7 44.5 1.0 CB A:PHE198 3.9 35.1 1.0 N A:PHE198 3.9 25.9 1.0 HB2 A:LYS199 3.9 40.4 1.0 N A:LYS199 4.1 37.4 1.0 HA A:HIS168 4.1 43.8 1.0 CB A:THR197 4.1 34.3 1.0 HB3 A:PHE198 4.2 34.1 1.0 HG23 A:THR197 4.2 33.2 1.0 HE1 A:HIS168 4.3 41.2 1.0 CA A:PHE198 4.4 29.4 1.0 HB3 A:LYS199 4.4 40.3 1.0 HG21 A:THR197 4.5 33.2 1.0 CE1 A:HIS168 4.5 39.5 1.0 HD2 A:PHE198 4.5 37.6 1.0 CG2 A:THR197 4.5 32.8 1.0 CB A:LYS199 4.6 39.5 1.0 HD1 A:HIS112 4.6 37.4 0.0 HA A:THR197 4.7 28.7 1.0 HB2 A:HIS168 4.7 42.4 1.0 CG A:PHE198 4.7 36.7 1.0 C A:PHE198 4.8 37.1 1.0 C A:THR197 4.8 28.2 1.0 CA A:THR197 4.8 27.7 1.0 CG A:HIS168 4.9 44.3 1.0 CD2 A:PHE198 5.0 36.5 1.0 CA A:LYS199 5.0 37.0 1.0 CA A:HIS168 5.0 48.5 1.0

Magnesium binding site 2 out of 5 in the Engineered Form of T Thermophiles Ahir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Engineered Form of T Thermophiles Ahir within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg401 b:42.0 occ:1.00 O C:HOH522 2.9 38.1 1.0 HB2 C:PHE198 2.9 32.2 1.0 HB C:THR197 3.0 38.4 1.0 H C:LYS199 3.0 32.1 1.0 H C:PHE198 3.1 33.7 1.0 HD1 C:HIS168 3.1 48.5 0.0 HB2 C:LYS199 3.6 34.3 1.0 N C:PHE198 3.7 33.2 1.0 CB C:PHE198 3.8 32.0 1.0 N C:LYS199 3.9 32.0 1.0 ND1 C:HIS168 4.0 52.6 1.0 CB C:THR197 4.0 40.1 1.0 HB3 C:LYS199 4.1 34.3 1.0 CA C:PHE198 4.2 31.4 1.0 HG23 C:THR197 4.2 39.4 1.0 HB3 C:PHE198 4.3 32.1 1.0 CB C:LYS199 4.3 32.4 1.0 HA C:HIS168 4.4 37.3 1.0 HG21 C:THR197 4.4 39.4 1.0 CG2 C:THR197 4.4 39.1 1.0 HE1 C:HIS168 4.5 49.5 1.0 HD1 C:HIS112 4.5 38.9 0.0 HD2 C:PHE198 4.5 32.6 1.0 C C:PHE198 4.6 31.2 1.0 HA C:THR197 4.6 37.8 1.0 O F:HOH546 4.6 35.0 1.0 C C:THR197 4.6 37.2 1.0 CE1 C:HIS168 4.6 49.2 1.0 CA C:THR197 4.7 38.1 1.0 CA C:LYS199 4.7 33.0 1.0 CG C:PHE198 4.8 33.0 1.0 OG1 C:THR197 4.9 34.7 1.0 HB2 C:HIS168 4.9 40.9 1.0 CD2 C:PHE198 5.0 34.0 1.0

Magnesium binding site 3 out of 5 in the Engineered Form of T Thermophiles Ahir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Engineered Form of T Thermophiles Ahir within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg401 b:38.2 occ:1.00 O D:HOH539 1.8 57.6 1.0 O D:HOH531 2.4 36.2 1.0 HD1 D:HIS168 2.7 39.7 0.0 HB2 D:PHE198 3.1 30.4 1.0 H D:PHE198 3.3 28.9 1.0 HB D:THR197 3.3 30.5 1.0 ND1 D:HIS168 3.5 40.7 1.0 HA D:HIS168 3.7 34.6 1.0 H D:LYS199 3.7 30.2 1.0 N D:PHE198 4.0 27.7 1.0 CB D:PHE198 4.1 32.6 1.0 HG23 D:THR197 4.2 31.0 1.0 CB D:THR197 4.2 31.6 1.0 HE1 D:HIS168 4.2 41.9 1.0 CE1 D:HIS168 4.3 42.8 1.0 HD2 D:PHE198 4.4 32.8 1.0 HB2 D:LYS199 4.4 35.0 1.0 HB2 D:HIS168 4.5 34.5 1.0 HG21 D:THR197 4.5 31.0 1.0 CG2 D:THR197 4.5 30.8 1.0 N D:LYS199 4.5 27.9 1.0 HA D:THR197 4.5 32.6 1.0 CA D:HIS168 4.6 34.6 1.0 CG D:HIS168 4.6 40.0 1.0 CA D:PHE198 4.6 27.5 1.0 HB3 D:PHE198 4.6 30.4 1.0 CB D:HIS168 4.8 32.3 1.0 CA D:THR197 4.8 32.8 1.0 CG D:PHE198 4.9 28.5 1.0 C D:THR197 4.9 33.1 1.0 HB3 D:LYS199 4.9 35.0 1.0 CD2 D:PHE198 4.9 33.9 1.0 O D:VAL167 4.9 33.9 1.0

Magnesium binding site 4 out of 5 in the Engineered Form of T Thermophiles Ahir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Engineered Form of T Thermophiles Ahir within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg401 b:41.5 occ:1.00 O E:HOH527 2.9 29.2 1.0 HB2 E:PHE198 3.1 30.4 1.0 HB E:THR197 3.1 34.7 1.0 HD1 E:HIS168 3.2 30.8 0.0 H E:LYS199 3.2 28.5 1.0 H E:PHE198 3.4 28.2 1.0 HB2 E:LYS199 3.7 31.7 1.0 N E:PHE198 4.0 25.3 1.0 ND1 E:HIS168 4.0 30.8 1.0 CB E:THR197 4.0 34.7 1.0 CB E:PHE198 4.0 31.2 1.0 N E:LYS199 4.0 27.3 1.0 HG23 E:THR197 4.2 35.5 1.0 HB3 E:LYS199 4.2 31.7 1.0 HG21 E:THR197 4.3 35.5 1.0 HA E:HIS168 4.4 32.4 1.0 CG2 E:THR197 4.4 35.8 1.0 HB3 E:PHE198 4.4 30.4 1.0 CB E:LYS199 4.4 32.1 1.0 CA E:PHE198 4.5 30.4 1.0 HD1 E:HIS112 4.6 28.7 0.0 HE1 E:HIS168 4.6 30.8 1.0 HA E:THR197 4.7 33.1 1.0 CE1 E:HIS168 4.8 30.7 1.0 HD2 E:PHE198 4.8 27.5 1.0 C E:PHE198 4.8 31.3 1.0 C E:THR197 4.8 33.1 1.0 CA E:THR197 4.8 33.4 1.0 CA E:LYS199 4.8 28.3 1.0 OG1 E:THR197 4.9 35.1 1.0 HB2 E:HIS168 5.0 31.6 1.0

Magnesium binding site 5 out of 5 in the Engineered Form of T Thermophiles Ahir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Engineered Form of T Thermophiles Ahir within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg401 b:43.1 occ:1.00 O F:HOH542 2.7 30.1 1.0 HB F:THR197 3.0 29.2 1.0 HB2 F:PHE198 3.1 30.1 1.0 HD1 F:HIS168 3.1 31.7 0.0 H F:LYS199 3.2 31.2 1.0 H F:PHE198 3.2 30.2 1.0 HB2 F:LYS199 3.8 29.6 1.0 N F:PHE198 3.9 30.7 1.0 ND1 F:HIS168 3.9 31.5 1.0 CB F:THR197 4.0 29.8 1.0 CB F:PHE198 4.0 32.7 1.0 N F:LYS199 4.0 33.3 1.0 HG23 F:THR197 4.2 30.5 1.0 HG21 F:THR197 4.3 30.5 1.0 HA F:HIS168 4.3 30.2 1.0 HB3 F:LYS199 4.3 29.6 1.0 CA F:PHE198 4.4 28.2 1.0 CG2 F:THR197 4.4 30.8 1.0 HB3 F:PHE198 4.4 30.1 1.0 HE1 F:HIS168 4.4 34.8 1.0 CB F:LYS199 4.5 31.0 1.0 CE1 F:HIS168 4.6 36.2 1.0 HA F:THR197 4.6 29.2 1.0 HD2 F:PHE198 4.7 26.9 1.0 C F:THR197 4.7 31.1 1.0 HD1 F:HIS112 4.7 34.4 0.0 C F:PHE198 4.7 32.1 1.0 CA F:THR197 4.7 28.8 1.0 OG1 F:THR197 4.8 26.8 1.0 CA F:LYS199 4.9 26.3 1.0 HB2 F:HIS168 4.9 27.7 1.0 CG F:PHE198 4.9 26.4 1.0

M.Roberts, A.Powell, C.Lewis, J.Sinclair. Engineered Form of T Thermophiles Ahir To Be Published.